disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide

C22H19BrN3Na2O3S+ — CID 53362031

IUPACdisodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide
SMILESCOc1cccc(C2=NN(c3ccc(S([NH-])(=O)=O)cc3)[C@H](c3ccc(Br)cc3)C2)c1.[Na+].[Na+]
InChIInChI=1S/C22H19BrN3O3S.2Na/c1-29-19-4-2-3-16(13-19)21-14-22(15-5-7-17(23)8-6-15)26(25-21)18-9-11-20(12-10-18)30(24,27)28;;/h2-13,22H,14H2,1H3,(H-,24,27,28);;/q-1;2*+1/t22-;;/m0../s1
InChIKeyJDOHEFHZWOZSTB-IKXQUJFKSA-N
MW531.36 g/mol
LogP-0.44
Rot. Bonds5

About disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide

disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide (PubChem CID 53362031) has the molecular formula C22H19BrN3Na2O3S+ and a molecular weight of 531.36 g/mol. Its IUPAC name is disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide.

Molecular Properties

Compound Namedisodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide
PubChem CID53362031
Molecular FormulaC22H19BrN3Na2O3S+
Molecular Weight531.36 g/mol
Exact Mass530.01
IUPAC Namedisodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide
SMILESCOc1cccc(C2=NN(c3ccc(S([NH-])(=O)=O)cc3)[C@H](c3ccc(Br)cc3)C2)c1.[Na+].[Na+]
InChIInChI=1S/C22H19BrN3O3S.2Na/c1-29-19-4-2-3-16(13-19)21-14-22(15-5-7-17(23)8-6-15)26(25-21)18-9-11-20(12-10-18)30(24,27)28;;/h2-13,22H,14H2,1H3,(H-,24,27,28);;/q-1;2*+1/t22-;;/m0../s1
InChIKeyJDOHEFHZWOZSTB-IKXQUJFKSA-N
XLogP-0.44
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide with MolForge

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Related Compounds

5-(4-bromophenyl)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
CID 126842562
4-[5-(3-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 42628036
3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3290155
3-(4-bromophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 3089890
(3R)-2-(4-bromophenyl)-3,5-diphenyl-3,4-dihydropyrazole
CID 7071800
2-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 71906211
3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
CID 3434506
4-[3-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127035964
4-[3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164612211
3,5-bis(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 122155650
4-[5-(4-bromophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 17129271
3-[4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3284862

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide?
The IUPAC name of disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide (CID 53362031) is disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide.
What is the SMILES notation for disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide?
The canonical SMILES for disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide is COc1cccc(C2=NN(c3ccc(S([NH-])(=O)=O)cc3)[C@H](c3ccc(Br)cc3)C2)c1.[Na+].[Na+].
What is the InChIKey of disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide?
The InChIKey is JDOHEFHZWOZSTB-IKXQUJFKSA-N. The full InChI is InChI=1S/C22H19BrN3O3S.2Na/c1-29-19-4-2-3-16(13-19)21-14-22(15-5-7-17(23)8-6-15)26(25-21)18-9-11-20(12-10-18)30(24,27)28;;/h2-13,22H,14H2,1H3,(H-,24,27,28);;/q-1;2*+1/t22-;;/m0../s1.
What are the key properties of disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide?
disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide has a molecular weight of 531.36 g/mol, XLogP of -0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[4-[(3S)-3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide is sourced from PubChem (CID 53362031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).